tert-butyl N-[benzenesulfonyl-(2-fluorophenyl)methyl]carbamate

C18H20FNO4S — CID 102481543

IUPACtert-butyl N-[benzenesulfonyl-(2-fluorophenyl)methyl]carbamate
SMILESCC(C)(C)OC(=O)NC(c1ccccc1F)S(=O)(=O)c1ccccc1
InChIInChI=1S/C18H20FNO4S/c1-18(2,3)24-17(21)20-16(14-11-7-8-12-15(14)19)25(22,23)13-9-5-4-6-10-13/h4-12,16H,1-3H3,(H,20,21)
InChIKeyZYWQBEQSFZJGRJ-UHFFFAOYSA-N
MW365.43 g/mol
LogP3.82
Rot. Bonds4

About tert-butyl N-[benzenesulfonyl-(2-fluorophenyl)methyl]carbamate

tert-butyl N-[benzenesulfonyl-(2-fluorophenyl)methyl]carbamate (PubChem CID 102481543) has the molecular formula C18H20FNO4S and a molecular weight of 365.43 g/mol. Its IUPAC name is tert-butyl N-[benzenesulfonyl-(2-fluorophenyl)methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[benzenesulfonyl-(2-fluorophenyl)methyl]carbamate
PubChem CID102481543
Molecular FormulaC18H20FNO4S
Molecular Weight365.43 g/mol
Exact Mass365.11
IUPAC Nametert-butyl N-[benzenesulfonyl-(2-fluorophenyl)methyl]carbamate
SMILESCC(C)(C)OC(=O)NC(c1ccccc1F)S(=O)(=O)c1ccccc1
InChIInChI=1S/C18H20FNO4S/c1-18(2,3)24-17(21)20-16(14-11-7-8-12-15(14)19)25(22,23)13-9-5-4-6-10-13/h4-12,16H,1-3H3,(H,20,21)
InChIKeyZYWQBEQSFZJGRJ-UHFFFAOYSA-N
XLogP3.82
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R,3S)-3-(2-fluorophenyl)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 7176465
methyl (2S)-2-(2-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 90119449
tert-butyl N-[benzenesulfonyl-[3-(trifluoromethyl)phenyl]methyl]carbamate
CID 59536907
tert-butyl N-[(4-methylphenyl)sulfonyl-phenylmethyl]carbamate
CID 6917587
tert-butyl N-[(R)-benzenesulfonyl-(4-cyanophenyl)methyl]carbamate
CID 124581087
(2R,3R)-3-(2-fluorophenyl)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 40787326
tert-butyl N-[(1S)-1-(2-fluorophenyl)-2-hydroxyethyl]carbamate
CID 86328737
(2S,3R)-3-(2-fluorophenyl)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 7176458
tert-butyl N-[(4-methylphenyl)-(4-methylphenyl)sulfonylmethyl]carbamate
CID 10193920
tert-butyl N-[benzenesulfonyl-(3-phenylmethoxyphenyl)methyl]carbamate
CID 71268083
tert-butyl N-[4-[1-(2-fluorophenyl)ethylamino]butan-2-yl]carbamate
CID 103901716
tert-butyl N-[1-(2-fluorophenyl)-2-nitroethyl]carbamate
CID 174569642

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[benzenesulfonyl-(2-fluorophenyl)methyl]carbamate?
The IUPAC name of tert-butyl N-[benzenesulfonyl-(2-fluorophenyl)methyl]carbamate (CID 102481543) is tert-butyl N-[benzenesulfonyl-(2-fluorophenyl)methyl]carbamate.
What is the SMILES notation for tert-butyl N-[benzenesulfonyl-(2-fluorophenyl)methyl]carbamate?
The canonical SMILES for tert-butyl N-[benzenesulfonyl-(2-fluorophenyl)methyl]carbamate is CC(C)(C)OC(=O)NC(c1ccccc1F)S(=O)(=O)c1ccccc1.
What is the InChIKey of tert-butyl N-[benzenesulfonyl-(2-fluorophenyl)methyl]carbamate?
The InChIKey is ZYWQBEQSFZJGRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FNO4S/c1-18(2,3)24-17(21)20-16(14-11-7-8-12-15(14)19)25(22,23)13-9-5-4-6-10-13/h4-12,16H,1-3H3,(H,20,21).
What are the key properties of tert-butyl N-[benzenesulfonyl-(2-fluorophenyl)methyl]carbamate?
tert-butyl N-[benzenesulfonyl-(2-fluorophenyl)methyl]carbamate has a molecular weight of 365.43 g/mol, XLogP of 3.82, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[benzenesulfonyl-(2-fluorophenyl)methyl]carbamate is sourced from PubChem (CID 102481543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).